4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile

C14H14N2OS — CID 66136967

IUPAC4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile
SMILESCC(CCO)Sc1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H14N2OS/c1-10(6-7-17)18-14-11(8-15)9-16-13-5-3-2-4-12(13)14/h2-5,9-10,17H,6-7H2,1H3
InChIKeyWXCQVIRDBCPAHP-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.97
Rot. Bonds4

About 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile

4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile (PubChem CID 66136967) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile
PubChem CID66136967
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile
SMILESCC(CCO)Sc1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H14N2OS/c1-10(6-7-17)18-14-11(8-15)9-16-13-5-3-2-4-12(13)14/h2-5,9-10,17H,6-7H2,1H3
InChIKeyWXCQVIRDBCPAHP-UHFFFAOYSA-N
XLogP2.97
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile (CID 66136967) is 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile is CC(CCO)Sc1c(C#N)cnc2ccccc12.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile?
The InChIKey is WXCQVIRDBCPAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10(6-7-17)18-14-11(8-15)9-16-13-5-3-2-4-12(13)14/h2-5,9-10,17H,6-7H2,1H3.
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile?
4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile is sourced from PubChem (CID 66136967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).